4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide

C10H18N2O2S — CID 173202897

IUPAC4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide
SMILESCCN1CC(C(N)=O)SC(C)(C)CC1=O
InChIInChI=1S/C10H18N2O2S/c1-4-12-6-7(9(11)14)15-10(2,3)5-8(12)13/h7H,4-6H2,1-3H3,(H2,11,14)
InChIKeyQFTGXAMDJWQSIY-UHFFFAOYSA-N
MW230.33 g/mol
LogP0.60
Rot. Bonds2

About 4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide

4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide (PubChem CID 173202897) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide.

Molecular Properties

Compound Name4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide
PubChem CID173202897
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide
SMILESCCN1CC(C(N)=O)SC(C)(C)CC1=O
InChIInChI=1S/C10H18N2O2S/c1-4-12-6-7(9(11)14)15-10(2,3)5-8(12)13/h7H,4-6H2,1-3H3,(H2,11,14)
InChIKeyQFTGXAMDJWQSIY-UHFFFAOYSA-N
XLogP0.60
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 40586169
(3R)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 40586168
4-ethyl-7,7-dimethyl-1,4-thiazepan-5-one
CID 18679243
1-ethyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 65119183
2-ethyl-7,7-dimethyl-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-3-one
CID 145406806
4-ethyl-4-azatetracyclo[7.3.1.17,11.01,6]tetradecan-3-one
CID 78130764
5-amino-2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-5-oxopentanoic acid
CID 43358672
methyl (3S)-1-ethyl-5-oxopyrrolidine-3-carboxylate
CID 42579819
1-amino-3-(1-ethyl-5-oxopyrrolidin-3-yl)thiourea
CID 130847134
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea
CID 46996241
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-ethylpyrrolidin-2-one;hydrochloride
CID 120806642
5-ethyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)thiophene-3-carboxamide
CID 56863100

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide?
The IUPAC name of 4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide (CID 173202897) is 4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide.
What is the SMILES notation for 4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide?
The canonical SMILES for 4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide is CCN1CC(C(N)=O)SC(C)(C)CC1=O.
What is the InChIKey of 4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide?
The InChIKey is QFTGXAMDJWQSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-4-12-6-7(9(11)14)15-10(2,3)5-8(12)13/h7H,4-6H2,1-3H3,(H2,11,14).
What are the key properties of 4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide?
4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide has a molecular weight of 230.33 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7,7-dimethyl-5-oxo-1,4-thiazepane-2-carboxamide is sourced from PubChem (CID 173202897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).